Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEM_COMP_TOR

Name:
'chem_comp_tor'

Description:

   Data items in the CHEM_COMP_TOR category record details about
   the torsion angles in a chemical component. As torsion angles
   can have more than one target value, the target values are
   specified in the CHEM_COMP_TOR_VALUE category.

Example:

Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. 
 
    loop_
    _chem_comp_tor.comp_id
    _chem_comp_tor.id
    _chem_comp_tor.atom_id_1
    _chem_comp_tor.atom_id_2
    _chem_comp_tor.atom_id_3
    _chem_comp_tor.atom_id_4
      phe  phe_chi1   N    CA   CB   CG
      phe  phe_chi2   CA   CB   CG   CD1
      phe  phe_ring1  CB   CG   CD1  CE1
      phe  phe_ring2  CB   CG   CD2  CE2
      phe  phe_ring3  CG   CD1  CE1  CZ
      phe  phe_ring4  CD1  CE1  CZ   CE2
      phe  phe_ring5  CE1  CZ   CE2  CD2


Category groups:
    inclusive_group
    chem_comp_group
Category keys:
    _chem_comp_tor.comp_id
    _chem_comp_tor.id

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.